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Results for “Numerical entropy”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 91 records · Page 5
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NASA NTRS1972

The entropy rate admissibility criterion for solution of hyperbolic conservation laws

The entropy rate admissibility criterion for solutions of hyperbolic conservation laws is numerically analyzed. The following admissibility criterion for solutions of hyperbolic conservation laws is proposed: a weak solution is admissible if the total entropy decays with the highest possible rate. The equivalence of this criterion and viscosity criterion is established for the single equation and the system of equations of one dimensional nonlinear elasticity.

Dafermos, C. M.↗
NASA NTRS2015

Entropy Stable Wall Boundary Conditions for the Three-Dimensional Compressible Navier-Stokes Equations

Non-linear entropy stability and a summation-by-parts framework are used to derive entropy stable wall boundary conditions for the three-dimensional compressible Navier-Stokes equations. A semi-discrete entropy estimate for the entire domain is achieved when the new boundary conditions are coupled with an entropy stable discrete interior operator. The data at the boundary are weakly imposed using a penalty flux approach and a simultaneous-approximation-term penalty technique. Although discontinuous spectral collocation operators on unstructured grids are used herein for the purpose of demonstrating their robustness and efficacy, the new boundary conditions are compatible with any diagonal norm summation-by-parts spatial operator, including finite element, finite difference, finite volume, discontinuous Galerkin, and flux reconstruction/correction procedure via reconstruction schemes. The proposed boundary treatment is tested for three-dimensional subsonic and supersonic flows. The numerical computations corroborate the non-linear stability (entropy stability) and accuracy of the boundary conditions.

Parsani, Matteo↗
DOE OSTI2025

Quantum entropy as a harbinger of factorizability

Deeply inelastic scattering (DIS) is a powerful probe for investigating the QCD structure of hadronic matter and testing the standard model (SM). DIS can be described through QCD factorization theorems which separate contributions to the scattering interaction arising from disparate scales — e.g ., with nonperturbative matrix elements associated with long distances and a perturbative hard scattering kernel applying to short-distance parton-level interactions. The fundamental underpinnings of factorization may be recast in the quantum-theoretic terms of entanglement, (de)coherence, and system localization in a fashion which sheds complementary light on the dynamics at work in DIS from QCD bound states. In this Letter, we propose and quantitatively test such a quantum-information theoretic approach for dissecting factorization in DIS and its domain of validity; we employ metrics associated with quantum entanglement such as a differential quantum entropy and associated Kullback-Leibler (KL) divergences in numerical tests. We deploy these methods on an archetypal quark-spectator model of the proton, for which we monitor quantum decoherence in DIS as underlying model parameters are varied. On this basis, we demonstrate quantitatively how factorization-breaking effects may be imprinted on quantum entropies in a kinematic regime where leading-twist factorization increasingly receives large corrections from finite- Q 2 effects; our findings suggest potential applications of quantum simulation to QCD systems and their interactions.

Deep inelastic scattering↗
DOE OSTI2022

Fluctuations of subsystem entropies at late times

We study the fluctuations of subsystem entropies in closed quantum many-body systems after thermalization. Using a combination of analytics and numerics for both random quantum circuits and Hamiltonian dynamics, we find that the statistics of such entropy fluctuations is drastically different than in the classical setting. For instance, shortly after a system thermalizes, the probability of entropy fluctuations for a subregion is suppressed in the dimension of the Hilbert space of the complementary subregion. This suppression becomes increasingly stringent as a function of time, ultimately depending on the exponential of the Hilbert space dimension, until extremely late times when the amount of suppression saturates. We also use our results to estimate the total number of rare fluctuations at large timescales. We find that the “Boltzmann brain” paradox is largely ameliorated in quantum many-body systems, in contrast with the classical setting.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Topological obstructed atomic limit insulators by annihilating Dirac fermions

We show that annihilating a pair of Dirac fermions implies a topological transition from the critical semimetallic phase to an obstructed atomic limit insulator phase instead of a trivial insulator. This is shown to happen because of branch cuts in the phase of the wave functions, leading to nontrivial Zak phase along certain directions. To this end, we study their ${\mathbb{Z}}_{2}$ invariant and also study the phase transition using entanglement entropy. We use low-energy Hamiltonians and numerical result from model systems to show this effect. These transitions are observed in realistic materials, including strained graphene and buckled honeycomb group V (Sb/As).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Data-driven Minimum Entropy Control for Stochastic Nonlinear Systems using the Cumulant-Generating Function

Here, we present a novel minimum entropy control algorithm for a class of stochastic nonlinear systems subjected to non-Gaussian noises. The entropy control can be considered as an optimization problem for the system randomness attenuation, but the mean value has to be considered separately. To overcome this disadvantage, a new representation of the system stochastic properties was given using the cumulant-generating function based on the moment-generating function, in which the mean value and the entropy was reflected by the shape of the cumulant-generating function. Based on the samples of the system output and control input, a time-variant linear model was identified, and the minimum entropy optimization was transformed to system stabilization. Then, an optimal control strategy was developed to achieve the randomness attenuation, and the boundedness of the controlled system output was analyzed. The effectiveness of the presented control algorithm was demonstrated by a numerical example. In this paper, a data-driven minimum entropy design is presented without pre-knowledge of the system model; entropy optimization is achieved by the system stabilization approach in which the stochastic distribution control and minimum entropy are unified using the same identified structure; and a potential framework is obtained since all the existing system stabilization methods can be adopted to achieve the minimum entropy objective.

42 ENGINEERING↗
NASA NTRS1983

A viscous shock-layer flowfield analysis by an explicit-implicit method

An implicit analogue of a widely used explicit method to external axisymmetric laminar flows with strong entropy gradients is extended. The details of the "numerics" of the implicit part are provided in a body oriented coordinate system with a moving outer (shock) boundary during the transient part of the solutions. The limiting values of the Courant number are obtained when the shock boundary is treated explicitly. The solution algorithm outlined includes the treatment of the source term associated with the equations in weak conservation form. From the results obtained for two sample problems, it becomes clear that accuracy of predictions is, indeed, very good at higher values of the Courant number. There is a significant saving in overall computing time, depending on the Courant number used and the flow Reynolds number. These properties combined with the simplicity of programming the implicit analog may appeal to researchers for using it in the analysis of 3-D flow problems.

Gupta, R. M.↗
NASA NTRS1987

Prospects for Eulerian CFD analysis of helicopter vortex flows

The applicability of current finite-volume CFD algorithms based on the Euler equations to the vortex flow over a helicopter in forward flight is investigated analytically. The general characteristics of the flow are reviewed; existing Euler, Navier-Stokes, perturbation, high-order, and adaptive methods are briefly characterized; and a novel Eulerian/Lagrangian approach with entropy and vorticity corrections is presented in detail. Numerical results for simple convection of a finite-core Lamb vortex moving downstream with its axis perpendicular to the flow are presented in graphs, and the possibility of extending the method to three-dimensional, viscous, and shock flows is discussed.

Drela, Mark↗
NASA NTRS1989

Sonic-point capturing

A prototype scheme that produces perfectly smooth transonic solutions to nozzle-flow problems is derived and tested. The basic upwind scheme is described as well as satisfying the entropy condition, treatment of the source term, and numerical verification. The analysis yielded a numerical flux function for use near a sonic point, which is based on a full model of a transonic expansion wave, and a matched treatment for the source term.

Van Leer, Bram↗
NASA NTRS2000

Extension of Efficient Low Dissipative High Order Schemes for 3-D Curvilinear Moving Grids

The efficient low dissipative high order schemes proposed by Yee et al. is formulated for 3-D curvilinear moving grids. These schemes consists of a high order base schemes combined with nonlinear characteristic filters. The amount of numerical dissipation is minimized by applying the schemes to the entropy splitting form of the inviscid flux derivatives. The analysis is given for a thermally perfect gas. The main difficulty in the extension of higher order schemes that were formulated in Cartesian coordinates to curvilinear moving grids is the higher order transformed metric evaluations. The higher order numerical evaluation of the transformed metric terms to insure freestream preservation is done in a coordinate invariant manner. The formulation is an improvement over existing formulation of high order scheme in curvilinear moving grids.

Vinokur, Marcel↗
DOE OSTI2024

Mixed Enthalpy–Entropy Descriptor for the Rational Design of Synthesizable High-Entropy Materials Over Vast Chemical Spaces

The practically unlimited high-dimensional composition space of high-entropy materials (HEMs) has emerged as an exciting platform for functional material design and discovery. However, the identification of stable and synthesizable HEMs and robust design rules remains a daunting challenge. Here, we propose a mixed enthalpy–entropy descriptor (MEED) that enables highly efficient, robust, high-throughput prediction of synthesizable HEMs across vast chemical spaces from first-principles. The MEED is based on two parameters: the relative formation enthalpy with respect to the most stable competing compound and the spread of the point-defect formation energy spectrum. The former measures the relative synthesizability of an HEM to its most stable competing phase, going beyond the conventional thermodynamic understanding. Further, the latter gauges the relative entropy forming ability of an HEM, entailing no sampling over numerous alloy configurations. By applying the MEED to two structurally distinct representative material systems (i.e., 3D rocksalt carbides and 2D layered sulfides), we not only successfully identify all experimentally reported HEMs within these systems but also reveal a cutoff criterion for assessing their relative synthesizability within each system. By the MEED, tens of new high-entropy carbides and 2D high-entropy sulfides are also predicted, which have the potential for a wide variety of applications such as coating in aerospace devices, energy conversion and storage, and flexible electronics.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Hybrid Upwind Splitting (HUS) by a Field-by-Field Decomposition

We introduce and develop a new approach for upwind biasing: the hybrid upwind splitting (HUS) method. This original procedure is based on a suitable hybridization of current prominent flux vector splitting (FVS) and flux difference splitting (FDS) methods. The HUS method is designed to naturally combine the respective strengths of the above methods while excluding their main deficiencies. Specifically, the HUS strategy yields a family of upwind methods that exhibit the robustness of FVS schemes in the capture of nonlinear waves and the accuracy of some FDS schemes in the resolution of linear waves. We give a detailed construction of the HUS methods following a general and systematic procedure directly performed at the basic level of the field by field (i.e. waves) decomposition involved in FDS methods. For such a given decomposition, each field is endowed either with FVS or FDS numerical fluxes, depending on the nonlinear nature of the field under consideration. Such a design principle is made possible thanks to the introduction of a convenient formalism that provides us with a unified framework for upwind methods. The HUS methods we propose bring significant improvements over current methods in terms of accuracy and robustness. They yield entropy-satisfying approximate solutions as they are strongly supported in numerical experiments. Field by field hybrid numerical fluxes also achieve fairly simple and explicit expressions and hence require a computational effort between that of the FVS and FDS. Several numerical experiments ranging from stiff 1D shock-tube to high speed viscous flows problems are displayed, intending to illustrate the benefits of the present approach. We assess in particular the relevance of our HUS schemes to viscous flow calculations.

Coquel, Frederic↗
NASA NTRS2003

An Equation for Moist Entropy in a Precipitating and Icy Atmosphere

Moist entropy is nearly conserved in adiabatic motion. It is redistributed rather than created by moist convection. Thus moist entropy and its equation, as a healthy direction, can be used to construct analytical and numerical models for the interaction between tropical convective clouds and large-scale circulations. Hence, an accurate equation of moist entropy is needed for the analysis and modeling of atmospheric convective clouds. On the basis of the consistency between the energy and the entropy equations, a complete equation of moist entropy is derived from the energy equation. The equation expresses explicitly the internal and external sources of moist entropy, including those in relation to the microphysics of clouds and precipitation. In addition, an accurate formula for the surface flux of moist entropy from the underlying surface into the air above is derived. Because moist entropy deals "easily" with the transition among three water phases, it will be used as a prognostic variable in the next generation of cloud-resolving models (e. g. a global cloud-resolving model) for low computational noise. Its equation that is derived in this paper is accurate and complete, providing a theoretical basis for using moist entropy as a prognostic variable in the long-term modeling of clouds and large-scale circulations.

Tao, Wei-Kuo↗
DOE OSTI2022

Magnon heat transport in a two-dimensional Mott insulator

Whether or not anomalies in the thermal conductivity in insulating cuprates can be attributed to antiferromagnetic order and magnons in a 2D Mott insulator remains an intriguing open question. To shed light on this issue, we investigate the thermal conductivity $\kappa$ and its relationship with the specific heat $c_v$ in the half-filled 2D single-band Hubbard model, using the numerically exact determinant quantum Monte Carlo algorithm and maximum entropy analytic continuation. At low temperatures where the charge degrees of freedom are gapped-out and $c_v$ exhibits a clear magnon peak, we observe that thermal conductivity $\kappa$ also tends to form a peak at similar temperatures. Reducing temperature further produces a sharp upturn in $\kappa$, associated with an increasing mean-free path. Here we identify this as the high-temperature side of the anomalous peak in insulating cuprates, where the mean-free path eventually is cut-off by other scattering effects, including phonons, disorder, and physical size. Different scattering effects in our model are identified and analyzed in the thermal diffusivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Entanglement entropy of a color flux tube in (1+1)D Yang–Mills theory

In recent work Amorosso et al. (2024), we computed a novel flux tube entanglement entropy (FTE) of the color flux tube stretched between a heavy quark-antiquark pair on a Euclidean lattice in (2+1)D Yang–Mills theory. Our numerical results suggested that FTE can be partitioned into an internal color entanglement entropy and a vibrational entropy corresponding to the transverse excitations of a QCD string, with the latter described by a thin string model. Since the color flux tube does not have transverse excitations in (1+1)D Yang–Mills theory, we use this simpler framework to perform an exact analytical computation of the contribution of the internal color degrees of freedom to FTE. For the multipartite partitioning of the color flux tube, we find the remarkable result that FTE depends only on the dimension of the color group representation and the number of times the flux tube crosses the boundary between the traced and untraced spatial regions but not on the string length. Our proof is independent of whether the replica and region boundaries on the lattice are placed on vertices or in plaquette centers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2000

Progress in the Development of a Class of Efficient Low Dissipative High Order Shock-capturing Methods

In a series of papers, Olsson (1994, 1995), Olsson & Oliger (1994), Strand (1994), Gerritsen Olsson (1996), Yee et al. (1999a,b, 2000) and Sandham & Yee (2000), the issue of nonlinear stability of the compressible Euler and Navier-Stokes Equations, including physical boundaries, and the corresponding development of the discrete analogue of nonlinear stable high order schemes, including boundary schemes, were developed, extended and evaluated for various fluid flows. High order here refers to spatial schemes that are essentially fourth-order or higher away from shock and shear regions. The objective of this paper is to give an overview of the progress of the low dissipative high order shock-capturing schemes proposed by Yee et al. (1999a,b, 2000). This class of schemes consists of simple non-dissipative high order compact or non-compact central spatial differencings and adaptive nonlinear numerical dissipation operators to minimize the use of numerical dissipation. The amount of numerical dissipation is further minimized by applying the scheme to the entropy splitting form of the inviscid flux derivatives, and by rewriting the viscous terms to minimize odd-even decoupling before the application of the central scheme (Sandham & Yee). The efficiency and accuracy of these scheme are compared with spectral, TVD and fifth- order WENO schemes. A new approach of Sjogreen & Yee (2000) utilizing non-orthogonal multi-resolution wavelet basis functions as sensors to dynamically determine the appropriate amount of numerical dissipation to be added to the non-dissipative high order spatial scheme at each grid point will be discussed. Numerical experiments of long time integration of smooth flows, shock-turbulence interactions, direct numerical simulations of a 3-D compressible turbulent plane channel flow, and various mixing layer problems indicate that these schemes are especially suitable for practical complex problems in nonlinear aeroacoustics, rotorcraft dynamics, direct numerical simulation or large eddy simulation of compressible turbulent flows at various speeds including high-speed shock-turbulence interactions, and general long time wave propagation problems. These schemes, including entropy splitting, have also been extended to freestream preserving schemes on curvilinear moving grids for a thermally perfect gas (Vinokur & Yee 2000).

Yee, H. C.↗
DOE OSTI2023

Spectral-partitioned Kohn-Sham density functional theory

Here we introduce a general, variational scheme for systematic approximation of a given Kohn-Sham free-energy functional by partitioning the density matrix into distinct spectral domains, each of which may be spanned by an independent diagonal representation without requirement of mutual orthogonality. It is shown that by generalizing the entropic contribution to the free energy to allow for independent representations in each spectral domain, the free energy becomes an upper bound to the exact (unpartitioned) Kohn-Sham free energy, attaining this limit as the representations approach Kohn-Sham eigenfunctions. A numerical procedure is devised for calculation of the generalized entropy associated with spectral partitioning of the density matrix. The result is a powerful framework for Kohn-Sham calculations of systems whose occupied subspaces span multiple energy regimes. As a case in point, we apply the proposed framework to warm- and hot-dense matter described by finite-temperature density functional theory, where at high energies the density matrix is represented by that of the free-electron gas, while at low energies it is variationally optimized. We derive expressions for the spectral-partitioned Kohn-Sham Hamiltonian, atomic forces, and macroscopic stresses within the projector-augmented wave (PAW) and the norm-conserving pseudopotential methods. It is demonstrated that at high temperatures, spectral partitioning facilitates accurate calculations at dramatically reduced computational cost. Moreover, as temperature is increased, fewer exact Kohn-Sham states are required for a given accuracy, leading to further reductions in computational cost. Finally, it is shown that standard multiprojector expansions of electronic orbitals within atomic spheres in the PAW method lack sufficient completeness at high temperatures. Spectral partitioning provides a systematic solution for this fundamental problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches

We address the calculation of microcanonical reaction rates for processes involving significant nuclear quantum effects using ring-polymer molecular dynamics (RPMD), both with and without electronically non-adiabatic transitions. After illustrating the shortcomings of the naive free-particle direct-shooting method, in which the temperature of the internal ring-polymer modes is set to the translational energy scale, we investigate alternative strategies based on the expression for the microcanonical rate in terms of the inverse Laplace transform of the thermal reaction rate. It is shown that simple application of the stationary-phase approximation (SPA) dramatically improves the performance of the microcanonical rates using RPMD, particularly in the low-energy region where tunneling dominates. Using the SPA as a Bayesian prior, numerically exact RPMD microcanonical rates are then obtained using maximum entropy inversion of the thermal reaction rates for both electronically adiabatic and non-adiabatic model systems. Finally, the direct-shooting method is revisited using the SPA-determined temperature for the internal ring-polymer modes, leading to a simple, direct-simulation method with improved accuracy in the tunneling regime. This work suggests a general strategy for the extraction of microcanonical dynamical quantities from RPMD (or other approximate thermal) simulations.

Tao, Xuecheng↗